“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Table 2 Example molecules used for DK validation

Molecule	DK-Level0	DK-Level1	DK-Level2	DK-Level3
	AA: Tryptophan	Indoles	Carboxylic Acids aliphatic Primary Amine aliphatic	Carboxylic Acids derivatives Amine derivatives
	ACID: Nicotinic Acid—Natural product	Pyridines	Carboxylic Acids aromatic	Carboxylic Acids derivatives

ISSN: 1758-2946